FMO DATABASE

FMODB ID: M3J1Z

Calculation Name: 1ZV1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZV1

Chain ID: A

ChEMBL ID:

UniProt ID: P23023

Base Structure: X-ray

Registration Date: 2023-06-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	59
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-343073.155953
FMO2-HF: Nuclear repulsion	317524.949198
FMO2-HF: Total energy	-25548.206755
FMO2-MP2: Total energy	-25621.84644

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:6:GLN)

Summations of interaction energy for fragment #1(A:6:GLN)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-5.363	-0.064	1.377	-2.049	-4.625	0.004

Interaction energy analysis for fragmet #1(A:6:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : -0.005

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

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Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	8	VAL	0	0.044	0.014	3.227	-2.530	-0.498	0.012	-0.820	-1.223	0.001
4	A	9	PHE	0	0.003	0.010	2.667	-0.535	0.781	0.369	-0.427	-1.258	0.000
5	A	10	LEU	0	0.024	0.001	2.460	-1.134	0.143	0.984	-0.553	-1.708	0.002
6	A	11	ASP	-1	-0.852	-0.924	6.134	-0.118	-0.118	0.000	0.000	0.000	0.000
7	A	12	TYR	0	-0.002	-0.009	7.682	0.178	0.178	0.000	0.000	0.000	0.000
8	A	13	CYS	0	-0.062	-0.019	7.308	0.065	0.065	0.000	0.000	0.000	0.000
9	A	14	GLN	0	-0.017	-0.025	9.762	-0.137	-0.137	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.836	0.907	11.855	0.442	0.442	0.000	0.000	0.000	0.000
11	A	16	LEU	0	-0.004	0.003	13.074	0.033	0.033	0.000	0.000	0.000	0.000
12	A	17	LEU	0	-0.014	-0.019	12.900	0.011	0.011	0.000	0.000	0.000	0.000
13	A	18	GLU	-1	-0.808	-0.869	14.985	-0.391	-0.391	0.000	0.000	0.000	0.000
14	A	19	LYS	1	0.785	0.905	17.609	-0.020	-0.020	0.000	0.000	0.000	0.000
15	A	20	PHE	0	-0.032	-0.024	17.856	0.021	0.021	0.000	0.000	0.000	0.000
16	A	21	ARG	1	0.827	0.913	19.923	0.158	0.158	0.000	0.000	0.000	0.000
17	A	22	TYR	0	0.029	0.017	16.464	0.002	0.002	0.000	0.000	0.000	0.000
18	A	23	PRO	0	0.045	0.022	17.501	-0.039	-0.039	0.000	0.000	0.000	0.000
19	A	24	TRP	0	0.079	0.008	9.276	0.062	0.062	0.000	0.000	0.000	0.000
20	A	25	GLU	-1	-0.955	-0.965	12.769	-0.642	-0.642	0.000	0.000	0.000	0.000
21	A	26	LEU	0	-0.010	-0.011	13.883	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	27	MET	0	0.004	0.014	7.934	0.198	0.198	0.000	0.000	0.000	0.000
23	A	28	PRO	0	-0.012	-0.005	8.555	0.065	0.065	0.000	0.000	0.000	0.000
24	A	29	LEU	0	0.021	0.003	9.629	0.214	0.214	0.000	0.000	0.000	0.000
25	A	30	MET	0	-0.011	0.010	10.406	0.187	0.187	0.000	0.000	0.000	0.000
26	A	31	TYR	0	0.022	0.010	3.322	-1.119	-0.445	0.012	-0.249	-0.436	0.001
27	A	32	VAL	0	-0.018	-0.011	7.984	0.477	0.477	0.000	0.000	0.000	0.000
28	A	33	ILE	0	0.021	0.017	10.530	0.157	0.157	0.000	0.000	0.000	0.000
29	A	34	LEU	0	0.018	0.012	8.028	0.061	0.061	0.000	0.000	0.000	0.000
30	A	35	LYS	1	0.882	0.942	7.129	-2.072	-2.072	0.000	0.000	0.000	0.000
31	A	36	ASP	-1	-0.903	-0.947	9.387	0.638	0.638	0.000	0.000	0.000	0.000
32	A	37	ALA	0	-0.097	-0.041	12.787	-0.075	-0.075	0.000	0.000	0.000	0.000
33	A	38	ASP	-1	-0.911	-0.957	10.805	0.933	0.933	0.000	0.000	0.000	0.000
34	A	39	ALA	0	-0.079	-0.062	7.864	0.022	0.022	0.000	0.000	0.000	0.000
35	A	40	ASN	0	0.007	0.027	9.887	-0.192	-0.192	0.000	0.000	0.000	0.000
36	A	41	ILE	0	0.041	0.006	12.523	-0.047	-0.047	0.000	0.000	0.000	0.000
37	A	42	GLU	-1	-0.882	-0.948	14.138	0.212	0.212	0.000	0.000	0.000	0.000
38	A	43	GLU	-1	-0.763	-0.841	16.761	0.261	0.261	0.000	0.000	0.000	0.000
39	A	44	ALA	0	-0.008	-0.009	14.239	-0.029	-0.029	0.000	0.000	0.000	0.000
40	A	45	SER	0	-0.025	-0.020	16.382	-0.077	-0.077	0.000	0.000	0.000	0.000
41	A	46	ARG	1	0.799	0.878	18.921	-0.249	-0.249	0.000	0.000	0.000	0.000
42	A	47	ARG	1	0.852	0.917	16.379	-0.450	-0.450	0.000	0.000	0.000	0.000
43	A	48	ILE	0	-0.011	0.001	16.167	-0.028	-0.028	0.000	0.000	0.000	0.000
44	A	49	GLU	-1	-0.821	-0.917	20.596	0.052	0.052	0.000	0.000	0.000	0.000
45	A	50	GLU	-1	-0.913	-0.942	23.971	0.141	0.141	0.000	0.000	0.000	0.000
46	A	51	GLY	0	0.024	0.007	23.268	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	52	GLN	0	-0.034	-0.021	22.455	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	53	TYR	0	-0.022	-0.012	25.829	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	54	VAL	0	0.021	0.003	27.486	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	55	VAL	0	0.015	0.013	25.615	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	56	ASN	0	0.000	0.002	28.820	-0.015	-0.015	0.000	0.000	0.000	0.000
52	A	57	GLU	-1	-0.813	-0.878	31.196	0.005	0.005	0.000	0.000	0.000	0.000
53	A	58	TYR	0	-0.027	0.001	31.272	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	59	SER	0	-0.016	-0.024	31.604	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	60	ARG	1	0.811	0.867	34.322	0.001	0.001	0.000	0.000	0.000	0.000
56	A	61	GLN	0	-0.108	-0.056	36.874	0.001	0.001	0.000	0.000	0.000	0.000
57	A	62	HIS	0	-0.005	0.004	36.836	0.006	0.006	0.000	0.000	0.000	0.000
58	A	63	ASN	0	-0.091	-0.034	38.856	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	64	LEU	0	0.011	0.024	32.896	-0.007	-0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:GLN)